MMsINC Database Search


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MMsINC code: MMs01178629

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]ccn1)CN(C)C

InChI:

InChI=1/C21H24N4O/c1-24(2)16-21(26)25(15-20-22-12-13-23-20)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.353 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.95323	SlogP: 3.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0658443	Sterimol/B1: 2.92228	Sterimol/B2: 3.10343	Sterimol/B3: 4.69438
Sterimol/B4: 8.81754	Sterimol/L: 17.8347

Surface and Volume Properties
Accessible surface: 628.815	Positive charged surface: 436.158	Negative charged surface: 181.948	Volume: 359.125
Hydrophobic surface: 543.122	Hydrophilic surface: 85.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.